Circular Dichroism, software for

J Cort jcort at carson.u.washington.edu
Sat Mar 13 18:45:47 EST 1993


In J. Org. Chem 54, 6047-6055  (1989), S. Wilson and W.Cui discuss two
programs they developed which are used to predict CD (Circular Dichroism)
behavior of molecules based on their structure, including molecules with
conformational mobility.  The article saya theat these programs were to
be included with a larger package of molecular modeling software called
MODEL.  MODEL is said to be the creation of a Dr. Kosta Steliou at the 
University of Montreal, and the two CD modules of this package are called
CDexpert and Relate.

I have the following questions:

1.  Is MODEL a piece of commercially available software, and if so who
distributes it, or is it in the public domain and if so can it be obtained
by anonymous ftp?  Does anyone have any comments regarding this software,
particularly these CD modules?

2.  By any chance are the two CD programs available individually, or do they 
require input from a program in the MODEL package?

3.  Has anyone had any experience using other CD prediction programs or 
data processing software (such as the calculation of the relative structural
content--helix, beta-sheet, random coil, etc.--of proteins and peptides
from their CD spectra) which is more-or-less in the public domain?  How
about commercial software?

Replies are appreciatied either by e-mail or posting to this group for
information of general interest.  Thankyou.




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